N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C18H19BrN6O — CID 58195442

IUPACN-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESNC[C@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26)/t11-/m1/s1
InChIKeyPIIDZRVGDGCUQH-LLVKDONJSA-N
MW415.30 g/mol
LogP2.76
Rot. Bonds4

About N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 58195442) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID58195442
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC NameN-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESNC[C@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1
InChIInChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26)/t11-/m1/s1
InChIKeyPIIDZRVGDGCUQH-LLVKDONJSA-N
XLogP2.76
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 58195442) is N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is NC[C@H]1CCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cccnc4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is PIIDZRVGDGCUQH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19BrN6O/c19-13-8-22-17-15(16(13)25-5-3-11(6-20)10-25)14(9-23-17)24-18(26)12-2-1-4-21-7-12/h1-2,4,7-9,11H,3,5-6,10,20H2,(H,22,23)(H,24,26)/t11-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58195442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).